[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate

C27H33F2N7O3 — CID 127047688

IUPAC[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CC(F)(F)CC5)CC2)c1
InChIInChI=1S/C27H33F2N7O3/c1-34(2)25(38)39-18-7-5-6-17(14-18)32-24(37)26(35(3)4)10-12-36(13-11-26)23-21-19-15-27(28,29)9-8-20(19)33-22(21)30-16-31-23/h5-7,14,16H,8-13,15H2,1-4H3,(H,32,37)(H,30,31,33)
InChIKeyPUQNSBRQHFAIKU-UHFFFAOYSA-N
MW541.60 g/mol
LogP3.68
Rot. Bonds5

About [3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate

[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate (PubChem CID 127047688) has the molecular formula C27H33F2N7O3 and a molecular weight of 541.60 g/mol. Its IUPAC name is [3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
PubChem CID127047688
Molecular FormulaC27H33F2N7O3
Molecular Weight541.60 g/mol
Exact Mass541.26
IUPAC Name[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CC(F)(F)CC5)CC2)c1
InChIInChI=1S/C27H33F2N7O3/c1-34(2)25(38)39-18-7-5-6-17(14-18)32-24(37)26(35(3)4)10-12-36(13-11-26)23-21-19-15-27(28,29)9-8-20(19)33-22(21)30-16-31-23/h5-7,14,16H,8-13,15H2,1-4H3,(H,32,37)(H,30,31,33)
InChIKeyPUQNSBRQHFAIKU-UHFFFAOYSA-N
XLogP3.68
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate with MolForge

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Related Compounds

Lx-7101
CID 56962369
(S)-3-(2-methyl-4-(5-methyl-7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperazine-1-carboxamido)phenyl dimethylcarbamate
CID 44543080
3-[[[4-[(Dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidinyl]carbonyl]amino]phenyl N,N-dimethylcarbamate
CID 57920205
3-(4-((1H-imidazol-4-yl)methyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamido)phenyl dimethylcarbamate
CID 57920206
(3S)-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 155542940
[3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 91938057
(3-Methoxy-phenyl)-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-amine
CID 10589889
1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-phenoxyphenyl)piperidine-4-carboxamide
CID 11589985
(2S)-N-(3-methoxyphenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 25187803
[3-[[4-(2-methoxyethoxymethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 44481840
N-(3-methoxyphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 44542622
4-Amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4-(trifluoromethoxy)-benzyl)-piperidine-4-carboxamide
CID 45141816

Frequently Asked Questions

What is the IUPAC name of [3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate (CID 127047688) is [3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CC(F)(F)CC5)CC2)c1.
What is the InChIKey of [3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
The InChIKey is PUQNSBRQHFAIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N7O3/c1-34(2)25(38)39-18-7-5-6-17(14-18)32-24(37)26(35(3)4)10-12-36(13-11-26)23-21-19-15-27(28,29)9-8-20(19)33-22(21)30-16-31-23/h5-7,14,16H,8-13,15H2,1-4H3,(H,32,37)(H,30,31,33).
What are the key properties of [3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate has a molecular weight of 541.60 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 127047688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).